2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(furan-2-yl)pyrimidine

• ChemBase编号: 411286
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H30N6O2/c32-24(30-14-12-29(13-15-30)19-5-2-1-3-6-19)20-17-27-31(23(20)18-8-9-18)25-26-11-10-21(28-25)22-7-4-16-33-22/h4,7,10-11,16-19H,1-3,5-6,8-9,12-15H2
• InChIKey: RWXJKVOBNLAHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(furan-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-4-(furan-2-yl)pyrimidine
• 别名: 2-{4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0888449
• LogD (pH = 7.4): 2.84166
• Log P: 3.4753754
• 摩尔折射率: 126.4643 cm^3
• 极化性: 48.824245 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.99
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5